tert-butyl (4R,6aR)-4-(methoxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate

C14H25NO5 — CID 118696007

IUPACtert-butyl (4R,6aR)-4-(methoxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate
SMILESCOC[C@@H]1C2OC(C)(C)O[C@@H]2CN1C(=O)OC(C)(C)C
InChIInChI=1S/C14H25NO5/c1-13(2,3)20-12(16)15-7-10-11(9(15)8-17-6)19-14(4,5)18-10/h9-11H,7-8H2,1-6H3/t9-,10-,11?/m1/s1
InChIKeyRETPOJQJKFLOPE-DIOIDXFWSA-N
MW287.36 g/mol
LogP1.77
Rot. Bonds2

About tert-butyl (4R,6aR)-4-(methoxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate

tert-butyl (4R,6aR)-4-(methoxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate (PubChem CID 118696007) has the molecular formula C14H25NO5 and a molecular weight of 287.36 g/mol. Its IUPAC name is tert-butyl (4R,6aR)-4-(methoxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate.

Molecular Properties

Compound Nametert-butyl (4R,6aR)-4-(methoxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate
PubChem CID118696007
Molecular FormulaC14H25NO5
Molecular Weight287.36 g/mol
Exact Mass287.17
IUPAC Nametert-butyl (4R,6aR)-4-(methoxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate
SMILESCOC[C@@H]1C2OC(C)(C)O[C@@H]2CN1C(=O)OC(C)(C)C
InChIInChI=1S/C14H25NO5/c1-13(2,3)20-12(16)15-7-10-11(9(15)8-17-6)19-14(4,5)18-10/h9-11H,7-8H2,1-6H3/t9-,10-,11?/m1/s1
InChIKeyRETPOJQJKFLOPE-DIOIDXFWSA-N
XLogP1.77
TPSA57.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.36
LogP ≤ 51.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (4R,6aR)-4-(methoxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate?
The IUPAC name of tert-butyl (4R,6aR)-4-(methoxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate (CID 118696007) is tert-butyl (4R,6aR)-4-(methoxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate.
What is the SMILES notation for tert-butyl (4R,6aR)-4-(methoxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate?
The canonical SMILES for tert-butyl (4R,6aR)-4-(methoxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate is COC[C@@H]1C2OC(C)(C)O[C@@H]2CN1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (4R,6aR)-4-(methoxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate?
The InChIKey is RETPOJQJKFLOPE-DIOIDXFWSA-N. The full InChI is InChI=1S/C14H25NO5/c1-13(2,3)20-12(16)15-7-10-11(9(15)8-17-6)19-14(4,5)18-10/h9-11H,7-8H2,1-6H3/t9-,10-,11?/m1/s1.
What are the key properties of tert-butyl (4R,6aR)-4-(methoxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate?
tert-butyl (4R,6aR)-4-(methoxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate has a molecular weight of 287.36 g/mol, XLogP of 1.77, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (4R,6aR)-4-(methoxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate is sourced from PubChem (CID 118696007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).